9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole

C48H43BrN3OP — CID 163757198

IUPAC9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccncc2)cc(P(=O)(c2ccccc2)c2cc(Br)cc(-c3ccncc3)c2)c1
InChIInChI=1S/C48H43BrN3OP/c1-47(2,3)36-12-14-45-43(28-36)44-29-37(48(4,5)6)13-15-46(44)52(45)39-25-35(33-18-22-51-23-19-33)27-42(31-39)54(53,40-10-8-7-9-11-40)41-26-34(24-38(49)30-41)32-16-20-50-21-17-32/h7-31H,1-6H3
InChIKeyLVCGERJEOQGBAV-UHFFFAOYSA-N
MW788.77 g/mol
LogP11.90
Rot. Bonds6

About 9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole

9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole (PubChem CID 163757198) has the molecular formula C48H43BrN3OP and a molecular weight of 788.77 g/mol. Its IUPAC name is 9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole
PubChem CID163757198
Molecular FormulaC48H43BrN3OP
Molecular Weight788.77 g/mol
Exact Mass787.23
IUPAC Name9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccncc2)cc(P(=O)(c2ccccc2)c2cc(Br)cc(-c3ccncc3)c2)c1
InChIInChI=1S/C48H43BrN3OP/c1-47(2,3)36-12-14-45-43(28-36)44-29-37(48(4,5)6)13-15-46(44)52(45)39-25-35(33-18-22-51-23-19-33)27-42(31-39)54(53,40-10-8-7-9-11-40)41-26-34(24-38(49)30-41)32-16-20-50-21-17-32/h7-31H,1-6H3
InChIKeyLVCGERJEOQGBAV-UHFFFAOYSA-N
XLogP11.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.77
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole (CID 163757198) is 9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccncc2)cc(P(=O)(c2ccccc2)c2cc(Br)cc(-c3ccncc3)c2)c1.
What is the InChIKey of 9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole?
The InChIKey is LVCGERJEOQGBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43BrN3OP/c1-47(2,3)36-12-14-45-43(28-36)44-29-37(48(4,5)6)13-15-46(44)52(45)39-25-35(33-18-22-51-23-19-33)27-42(31-39)54(53,40-10-8-7-9-11-40)41-26-34(24-38(49)30-41)32-16-20-50-21-17-32/h7-31H,1-6H3.
What are the key properties of 9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole?
9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole has a molecular weight of 788.77 g/mol, XLogP of 11.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(3-bromo-5-pyridin-4-ylphenyl)-phenylphosphoryl]-5-pyridin-4-ylphenyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 163757198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).